Mostrando 8 resultados de: 8
Filtros aplicados
Publisher
European Journal of Medicinal Chemistry(2)
Chemical Biology and Drug Design(1)
Current Pharmaceutical Design(1)
Current Topics in Medicinal Chemistry(1)
Letters in Drug Design and Discovery(1)
Área temáticas
Farmacología y terapéutica(5)
Programación informática, programas, datos, seguridad(2)
Química analítica(2)
Funcionamiento de bibliotecas y archivos(1)
Medicina y salud(1)
Bond-based bilinear indices for computational discovery of novel trypanosomicidal drug-like compounds through virtual screening
ArticleAbstract: Two-dimensional bond-based bilinear indices and linear discriminant analysis are used in this reportPalabras claves:Bond-based bilinear indices, In vitro cytotoxicity, LDA-assisted QSAR model, Trypanosomicidal, Virtual ScreeningAutores:Abad C., Del Toro-Cortés O., García-Trevijano J.A.E., Garit J., Gerardo M. Casañola-Martin, Gómez-Barrio A., Rojas-De-Arias A., Rolón M.S., Torrens F., Vega M.C., Yovani Marrero-PonceFuentes:scopusAnalysis of proteasome inhibition pbkp_rediction using atom-based quadratic indices enhanced by machine learning classification techniques
ArticleAbstract: In this work the use of 2D atom-based quadratic indices is shown in the pbkp_rediction of proteasomePalabras claves:Atom-based quadratic index, Classification and regression model, Machine learning, Proteasome inhibition, QSAR, ToMoCoMD-CARDD softwareAutores:Abad C., Garit J., Gerardo M. Casañola-Martin, Pérez-Giménez F., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusA comparative study of nonlinear machine learning for the "in silico" depiction of tyrosinase inhibitory activity from molecular structure
ArticleAbstract: In the preset report, for the first time, support vector machine (SVM), artificial neural network (APalabras claves:Atom-based quadratic index, Machine learning technique, Multiple comparison test, Tyrosinase inhibitorAutores:Abad C., Cardoso G.C., Chávez M.D.C., García M.M., Gerardo M. Casañola-Martin, Morell Pérez C., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusA rational workflow for sequential virtual screening of chemical libraries on searching for new tyrosinase inhibitors
ArticleAbstract: The tyrosinase is a bifunctional, copper-containing enzyme widely distributed in the phylogenetic trPalabras claves:Drug-likeness filtering, Molecular docking, QSAR modeling, Similarity searching, Tyrosinase inhibitor, Virtual ScreeningAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Thu H.L.T., Yovani Marrero-PonceFuentes:scopusIdentification In Silico and In Vitro of Novel Trypanosomicidal Drug-Like Compounds
ArticleAbstract: Atom-based bilinear indices and linear discriminant analysis are used to discover novel trypanosomicPalabras claves:Anti-epimastigote elimination, Atom-based bilinear indices, Cytotoxicity, TRYPANOSOMA CRUZI, Trypanosomicidal, Virtual ScreeningAutores:Abad C., Del Toro-Cortés O., García-Trevijano J.A.E., Garit J., Gómez-Barrio A., Kouznetsov V.V., Puentes C.O., Rolón M.S., Romero Bohórquez A.R., Torrens F., Vega M.C., Yovani Marrero-PonceFuentes:googlescopusLigand-based computer-aided discovery of tyrosinase inhibitors. applications of the TOMOCOMD-CARDD method to the elucidation of new compounds
ArticleAbstract: In this review an overview of the application of computational approaches is given. Specifically, thPalabras claves:Ligand-Based Virtual Screening (LBVS), Quantitative Structure-Activity relationship (QSAR), ToMoCoMD-CARDD, Tyrosinase inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Torrens F., Yovani Marrero-PonceFuentes:scopusLigand-based discovery of novel trypanosomicidal drug-like compounds: In silico identification and experimental support
ArticleAbstract: Two-dimensional bond-based linear indices and linear discriminant analysis are used in this report tPalabras claves:Amastigote susceptibility assay, Anti-epimastigote elimination, Bond-based linear indices, TRYPANOSOMA CRUZI, TrypanosomicidalAutores:Abad C., Arán V.J., Bello A., García-Trevijano J.A.E., Garit J., Gómez-Barrio A., Montero A., Pérez-Giménez F., Rolón M.S., Torrens F., Vega M.C., Yovani Marrero-PonceFuentes:googlescopusRetrained classification of tyrosinase inhibitors and "In Silico" potency estimation by using atom-type linear indices: A powerful tool for speed up the discovery of leads
Book PartAbstract: In this paper, the authors present an effort to increase the applicability domain (AD) by means of rPalabras claves:Autores:Abad C., García-Domenech R., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopus